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Identifying Artifacts from Large Library Docking.
Wu Y, Liu F, Glenn I, Fonseca-Valencia K, Paris L, Xiong Y, Jerome SV, Brooks CL 3rd, Shoichet BK. Wu Y, et al. J Med Chem. 2024 Sep 26;67(18):16796-16806. doi: 10.1021/acs.jmedchem.4c01632. Epub 2024 Sep 10. J Med Chem. 2024. PMID: 39255340
pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
Buckner J, Liu X, Chakravorty A, Wu Y, Cervantes LF, Lai TT, Brooks CL 3rd. Buckner J, et al. Among authors: wu y. J Chem Theory Comput. 2023 Jun 27;19(12):3752-3762. doi: 10.1021/acs.jctc.3c00364. Epub 2023 Jun 2. J Chem Theory Comput. 2023. PMID: 37267404 Free PMC article.
Covalent docking in CDOCKER.
Wu Y, Brooks Iii CL. Wu Y, et al. J Comput Aided Mol Des. 2022 Aug;36(8):563-574. doi: 10.1007/s10822-022-00472-3. Epub 2022 Aug 19. J Comput Aided Mol Des. 2022. PMID: 35984589 Free PMC article.
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